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MIE : Summary
Code
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MIE
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One-letter code
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X
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Molecule name
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methylglyoxal
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Systematic names
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Formula
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C3 H4 O2
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Formal charge
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0
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Molecular weight
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72.063 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=CC(C)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)C=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C=O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)C=O |
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IUPAC InChI | InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 |
IUPAC InChI key | AIJULSRZWUXGPQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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9 (5 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2022-03-16
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Last modified at
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2022-08-19
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Status
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Released
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Obsoleted
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Not Assigned
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